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MetabolomicsMachine Learning-Based Retention Time Prediction of Trimethylsilyl Derivatives of Metabolites
In gas chromatography-mass spectrometry-based untargeted metabolomics, metabolites are identified by comparing mass spectra and chromatographic retention time with reference databases or standard materials. In that sense, machine learning has been used to predict the retention time of metabolites la...
2022-05-26 | MTBLS2841 | MetaboLights
MetabolomicsLipidOA: A Machine-Learning and Prior-Knowledge-Based Tool for Structural Annotation of Glycerophospholipids
The Paternò-Büchi (PB) reaction is a carbon-carbon double bond (C═C)-specific derivatization reaction that can be used to pinpoint the location(s) of C═C(s) in unsaturated lipids and quantitate the location of isomers when coupled with tandem mass spectrometry (MS/MS). As the data of PB-MS/MS are in...
2022-11-23 | MTBLS6075 | MetaboLights
MetabolomicsTargeted metabolomic profiling and machine learning-based prediction models for persistent atrial fibrillation: a multi-center observational study

Background. Atrial fibrillation (AF), the most common cardiac arrhythmia worldwide, carries a high risk of severe complications. Patients diagnosed with paroxysmal atrial fibrillation (PAF) may progress to persistent atrial fibrillation (PerAF) following a period. We aimed to identify metabo...

2026-07-03 | MTBLS13136 | MetaboLights
MetabolomicsCoupled Mass-Spectrometry-Based Lipidomics Machine Learning Approach for Early Detection of Clear Cell Renal Cell Carcinoma

A discovery-based lipid profiling study of serum samples from a cohort that included patients with clear cell Renal Cell Carcinoma (ccRCC) stage I, II, III, and IV (n=112) and controls (n=52) was performed using ultraperformance liquid chromatography coupled to quadrupole-time-of-flight mass spec...

2020-11-20 | MTBLS1839 | MetaboLights
MetabolomicsTargeted plasma metabolomics combined with machine learning for the diagnosis of acute SARS-CoV-2

The routine clinical diagnosis of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is largely restricted to real-time reverse transcription polymerase chain reaction (RT-qPCR), and tests that detect SARS-CoV-2 nucleocapsid antigen. Given the diagnostic delay and suboptimal sensitivity...

2024-08-26 | MTBLS6739 | MetaboLights
MetabolomicsEmploying fingerprinting of medicinal plants by means of LC-MS and machine learning for species identification task

A dataset of liquid chromatography-mass spectrometry measurements of medicinal plant extracts from 76 species was generated and used for training and validating plant species identification algorithms. Various strategies for data handling and feature space selection were tested. Constrained Tucke...

2022-04-15 | MTBLS688 | MetaboLights
MetabolomicsMulti-0mics and Machine Learning-Based Profiling of Severity signatures in Mycoplasma Pneumoniae Infection in children

Mycoplasma pneumoniae pneumonia (MPP) is a common respiratory infection in children. Yet the mechanisms driving its progression to severe disease remain poorly understood. This study employs a comprehensive proteomic and metabolomic approach to elucidate severity-related pathways and identify pot...

2026-01-04 | MTBLS13511 | MetaboLights
MetabolomicsValidation: Multi-Omics and Machine Learning-Based Profiling of Severity Signatures in Mycoplasma Pneumoniae Infection in Children

Mycoplasma pneumoniae pneumonia (MPP) is a common respiratory infection in children, yet the mechanisms driving its progression to severe disease remain poorly understood. This study employs a comprehensive proteomic and metabolomic approach to elucidate severity-related pathways and identify pot...

2026-01-05 | MTBLS13504 | MetaboLights
MetabolomicsMetabolome profiling by untargeted metabolomics and biomarker panel selection using machine-learning for patients in different stages of peripheral neuropathy induced by oxaliplatin

Background: Oxaliplatin-induced peripheral neuropathy (OIPN) poses a significant challenge for patients with colorectal tumor, often resulting in treatment interruption or discontinuation and subsequent treatment failure. Herein, a longitudinal untargeted metabolomic study to reveal the metabolom...

2025-08-14 | MTBLS12854 | MetaboLights
Metabolomics1H NMR-Based Plasma Metabolomics and Machine Learning Reveal Distinct Metabolic Signatures of Breast Cancer in Nigerian Women

Metabolic dysregulation is a hallmark of cancer and provides insights into biomarker discovery. Untargeted 1H NMR metabolomics offers a non-invasive means to identify biomarkers in breast cancer (BC) patients; however, metabolic signatures specific to Nigerian women remain poorly understood. This...

2026-02-23 | MTBLS13829 | MetaboLights
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